EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5068811

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5068811


InChI Key	IZHHSJHVOYVIRH-UHFFFAOYSA-N
Smiles	CCN(CC)c1cc(C)c(cc1)C(=O)c1c(cccc1)C(=O)O
InChI	InChI=1S/C19H21NO3/c1-4-20(5-2)14-10-11-15(13(3)12-14)18(21)16-8-6-7-9-17(16)19(22)23/h6-12H,4-5H2,1-3H3,(H,22,23)

InChI Key

IZHHSJHVOYVIRH-UHFFFAOYSA-N

Smiles

CCN(CC)c1cc(C)c(cc1)C(=O)c1c(cccc1)C(=O)O

InChI

InChI=1S/C19H21NO3/c1-4-20(5-2)14-10-11-15(13(3)12-14)18(21)16-8-6-7-9-17(16)19(22)23/h6-12H,4-5H2,1-3H3,(H,22,23)

Property Name	Value
Molecular Formula	C19H21N1O3
Molecular Weight	311.15
AlogP	3.77
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	57.61
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C19H21N1O3

Molecular Weight

311.15

AlogP

3.77

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

57.61

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	52830-65-6
NORMAN SUSDAT
PubChem	104335
ChemSpider	94191.0

Resources

Reference

CAS NUMBER

52830-65-6

NORMAN SUSDAT

PubChem

104335

ChemSpider

94191.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BENZOIC ACID, 2-[4-(DIETHYLAMINO)-2-METHYLBENZOYL]-

Structure

Physicochemical Descriptors

Cross References